Ab initio molecular dynamics simulations on the adsorption of 1-hydroxyethane-1,1-diphosphonic acid on the iron (100) surface

Abstract

Ab initio molecular dynamics (AIMD) simulations were performed to study the adsorption of 1-hydroxyethane-1,1-diphosphonic acid (HEDP) molecule on Fe (100) surface. Through molecular dynamics trajectory, changes in bond length and...

Dissolution mechanism of Fe3O4 scale by 1-hydroxyethane-1,1-diphosphonic acid: an ab initio molecular metadynamics study

“…The protonated O atom was less likely to adsorb on the Fe 3 O 4 (111) surface because its electronegativity was lower than those of the deprotonated O atoms. 53 As the HEDP molecule moved on the Fe 3 O 4 (111) surface, the four deprotonated O atoms moved towards the regions where the iron atoms were concentrated. Despite the changing adsorption configurations along the trajectory, a relatively stable adsorption state was formed, as shown in Fig.…”

“…The protonated O atom was less likely to adsorb on the Fe 3 O 4 (111) surface because its electronegativity was lower than those of the deprotonated O atoms. 53…”

Computational modelling of bionano interface

“…The atom-atom interaction potentials in MD simulation can be written either through empirical functions (e.g., Lennard-Jones potentials in classical all-atom MD) or through density functional theory (ab initio MD (AIMD) [24]). The latter methods typically provide a better picture of electronic density distribution across the interface because they do not rely on empirical parameterisations and have proven to be useful for understanding the adsorption of small biomolecules at atomically smooth crystalline materials [25][26][27], but the computational modelling of entire protein adsorption or adsorption to polymeric nanomaterials or those with irregular surfaces is not generally feasible with the AIMD approach. For more complex interfacial adsorption systems, classical Monte Carlo or MD simulations can be more useful, provided that all interactions are properly modelled and the conformational space is adequately explored (see review [28] and references therein).…”